2-[6-[(3R)-3-amino-3-methylpiperidin-1-yl]-5-[(2-chloro-5-fluorophenyl)methyl]-3-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-1-yl]-N,N-dimethylacetamide;hydrochloride

C24H31Cl2FN6O3 — CID 52943757

IUPAC2-[6-[(3R)-3-amino-3-methylpiperidin-1-yl]-5-[(2-chloro-5-fluorophenyl)methyl]-3-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-1-yl]-N,N-dimethylacetamide;hydrochloride
SMILESCN(C)C(=O)Cn1c(=O)n(C)c(=O)c2c1cc(N1CCC[C@@](C)(N)C1)n2Cc1cc(F)ccc1Cl.Cl
InChIInChI=1S/C24H30ClFN6O3.ClH/c1-24(27)8-5-9-30(14-24)19-11-18-21(32(19)12-15-10-16(26)6-7-17(15)25)22(34)29(4)23(35)31(18)13-20(33)28(2)3;/h6-7,10-11H,5,8-9,12-14,27H2,1-4H3;1H/t24-;/m1./s1
InChIKeyFRTRJCUGYXZWQF-GJFSDDNBSA-N
MW541.46 g/mol
LogP2.17
Rot. Bonds5

About 2-[6-[(3R)-3-amino-3-methylpiperidin-1-yl]-5-[(2-chloro-5-fluorophenyl)methyl]-3-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-1-yl]-N,N-dimethylacetamide;hydrochloride

2-[6-[(3R)-3-amino-3-methylpiperidin-1-yl]-5-[(2-chloro-5-fluorophenyl)methyl]-3-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-1-yl]-N,N-dimethylacetamide;hydrochloride (PubChem CID 52943757) has the molecular formula C24H31Cl2FN6O3 and a molecular weight of 541.46 g/mol. Its IUPAC name is 2-[6-[(3R)-3-amino-3-methylpiperidin-1-yl]-5-[(2-chloro-5-fluorophenyl)methyl]-3-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-1-yl]-N,N-dimethylacetamide;hydrochloride.

Molecular Properties

Compound Name2-[6-[(3R)-3-amino-3-methylpiperidin-1-yl]-5-[(2-chloro-5-fluorophenyl)methyl]-3-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-1-yl]-N,N-dimethylacetamide;hydrochloride
PubChem CID52943757
Molecular FormulaC24H31Cl2FN6O3
Molecular Weight541.46 g/mol
Exact Mass540.18
IUPAC Name2-[6-[(3R)-3-amino-3-methylpiperidin-1-yl]-5-[(2-chloro-5-fluorophenyl)methyl]-3-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-1-yl]-N,N-dimethylacetamide;hydrochloride
SMILESCN(C)C(=O)Cn1c(=O)n(C)c(=O)c2c1cc(N1CCC[C@@](C)(N)C1)n2Cc1cc(F)ccc1Cl.Cl
InChIInChI=1S/C24H30ClFN6O3.ClH/c1-24(27)8-5-9-30(14-24)19-11-18-21(32(19)12-15-10-16(26)6-7-17(15)25)22(34)29(4)23(35)31(18)13-20(33)28(2)3;/h6-7,10-11H,5,8-9,12-14,27H2,1-4H3;1H/t24-;/m1./s1
InChIKeyFRTRJCUGYXZWQF-GJFSDDNBSA-N
XLogP2.17
TPSA98.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.46
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[6-[(3R)-3-amino-3-methylpiperidin-1-yl]-5-[(2-chloro-5-fluorophenyl)methyl]-3-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-1-yl]-N,N-dimethylacetamide;hydrochloride with MolForge

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Related Compounds

7-(2-Chlorobenzyl)-1,3-Dimethyl-8-Piperazin-1-Yl-3,7-Dihydro-1h-Purine-2,6-Dione
CID 979136
2-[[6-[(3R)-3-amino-3-ethylpiperidin-1-yl]-1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-fluorobenzonitrile
CID 56658248
6-(2-Chloro-phenyl)-3-{2-[4-(2-chloro-phenyl)-piperazin-1-yl]-ethyl}-1,5-dihydro-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 11420321
2-[[6-[(3R)-3-aminopiperidin-1-yl]-1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-fluorobenzonitrile;hydrochloride
CID 56661747
7-(2-Chloro-benzyl)-3-methyl-8-piperazin-1-yl-3,7-dihydro-purine-2,6-dione
CID 982406
2-[[6-[(3R)-3-amino-3-methylpiperidin-1-yl]-1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-fluorobenzonitrile
CID 44123747
6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile
CID 57391803
6-[[2-(2-chloro-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]amino]-N-ethylpyridine-3-carboxamide
CID 118341438
1-[[7-[(2-Chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]methyl]piperidine-4-carboxamide
CID 667270
7-(2-chloro-6-fluorobenzyl)-1,3-dimethyl-8-[(2-methylpiperidin-1-yl)methyl]-3,7-dihydro-1H-purine-2,6-dione
CID 3265960
7-(2-chlorobenzyl)-8-((4-ethylpiperazin-1-yl)methyl)-3-methyl-1H-purine-2,6(3H,7H)-dione
CID 4898223
2-(2-chlorophenyl)-9-(3-methylphenyl)-8-oxo-7H-purine-6-carboxamide
CID 5310303

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(3R)-3-amino-3-methylpiperidin-1-yl]-5-[(2-chloro-5-fluorophenyl)methyl]-3-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-1-yl]-N,N-dimethylacetamide;hydrochloride?
The IUPAC name of 2-[6-[(3R)-3-amino-3-methylpiperidin-1-yl]-5-[(2-chloro-5-fluorophenyl)methyl]-3-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-1-yl]-N,N-dimethylacetamide;hydrochloride (CID 52943757) is 2-[6-[(3R)-3-amino-3-methylpiperidin-1-yl]-5-[(2-chloro-5-fluorophenyl)methyl]-3-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-1-yl]-N,N-dimethylacetamide;hydrochloride.
What is the SMILES notation for 2-[6-[(3R)-3-amino-3-methylpiperidin-1-yl]-5-[(2-chloro-5-fluorophenyl)methyl]-3-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-1-yl]-N,N-dimethylacetamide;hydrochloride?
The canonical SMILES for 2-[6-[(3R)-3-amino-3-methylpiperidin-1-yl]-5-[(2-chloro-5-fluorophenyl)methyl]-3-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-1-yl]-N,N-dimethylacetamide;hydrochloride is CN(C)C(=O)Cn1c(=O)n(C)c(=O)c2c1cc(N1CCC[C@@](C)(N)C1)n2Cc1cc(F)ccc1Cl.Cl.
What is the InChIKey of 2-[6-[(3R)-3-amino-3-methylpiperidin-1-yl]-5-[(2-chloro-5-fluorophenyl)methyl]-3-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-1-yl]-N,N-dimethylacetamide;hydrochloride?
The InChIKey is FRTRJCUGYXZWQF-GJFSDDNBSA-N. The full InChI is InChI=1S/C24H30ClFN6O3.ClH/c1-24(27)8-5-9-30(14-24)19-11-18-21(32(19)12-15-10-16(26)6-7-17(15)25)22(34)29(4)23(35)31(18)13-20(33)28(2)3;/h6-7,10-11H,5,8-9,12-14,27H2,1-4H3;1H/t24-;/m1./s1.
What are the key properties of 2-[6-[(3R)-3-amino-3-methylpiperidin-1-yl]-5-[(2-chloro-5-fluorophenyl)methyl]-3-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-1-yl]-N,N-dimethylacetamide;hydrochloride?
2-[6-[(3R)-3-amino-3-methylpiperidin-1-yl]-5-[(2-chloro-5-fluorophenyl)methyl]-3-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-1-yl]-N,N-dimethylacetamide;hydrochloride has a molecular weight of 541.46 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(3R)-3-amino-3-methylpiperidin-1-yl]-5-[(2-chloro-5-fluorophenyl)methyl]-3-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-1-yl]-N,N-dimethylacetamide;hydrochloride is sourced from PubChem (CID 52943757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).